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NANOSIN-ZINC01513809

 MMsINC code: MMs02197929
Type: Ionized
Formula: C28H30N3O+
SMILES:   O=C(N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)CCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C28H29N3O/c32-27(16-15-24-21-29-26-14-8-7-13-25(24)26)30-17-19-31(20-18-30)28(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-14,21,28-29H,15-20H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.568 g/mol  logS: -5.21645  SlogP: 3.71267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833362  Sterimol/B1: 2.53495  Sterimol/B2: 4.4087  Sterimol/B3: 4.93243
  Sterimol/B4: 9.20977  Sterimol/L: 19.6837 
 
 Surface and Volume Properties
  Accessible surface: 753.049  Positive charged surface: 481.577  Negative charged surface: 267.309  Volume: 446.625
  Hydrophobic surface: 665.356  Hydrophilic surface: 87.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02197928
NANOSIN-ZINC01513809